Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001832 | -0.007830 | -0.015088 | -0.004783 | -0.013997 | -0.014881 | -0.015772 | -0.142580 | -0.143148 | -0.029844 | -0.047449 | -0.010115 | -0.057552 | -0.083776 | -0.012256 | -0.064470 | -0.085921 | -0.118701 |
MP3=FULL | -0.013356 | -0.015119 | -0.047448 | -0.009460 | -0.056872 | -0.118397 | |||||||||||||
MP4=FULL | -0.007380 | -0.013492 | -0.143469 | -0.009550 | -0.057829 | -0.011709 | -0.064916 | -0.119946 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.013150 | -0.047285 | -0.009272 | -0.056639 | -0.083874 | -0.011385 | -0.063709 | -0.085978 | -0.118032 | |||||||||
CCSD(T)=FULL | -0.013447 | -0.047955 | -0.009518 | -0.057704 | -0.085269 | -0.011675 | -0.064791 | -0.087398 | -0.119670 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z |